7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

C30H32N2 — CID 10070778

IUPAC7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCCCCC1=C(c2ccc(CCc3ccccc3)cc2)N2CCCN=C2c2ccccc21
InChIInChI=1S/C30H32N2/c1-2-3-12-27-26-13-7-8-14-28(26)30-31-21-9-22-32(30)29(27)25-19-17-24(18-20-25)16-15-23-10-5-4-6-11-23/h4-8,10-11,13-14,17-20H,2-3,9,12,15-16,21-22H2,1H3
InChIKeyQJGIRZOTOMPOJF-UHFFFAOYSA-N
MW420.60 g/mol
LogP7.00
Rot. Bonds7

About 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 10070778) has the molecular formula C30H32N2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID10070778
Molecular FormulaC30H32N2
Molecular Weight420.60 g/mol
Exact Mass420.26
IUPAC Name7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCCCCC1=C(c2ccc(CCc3ccccc3)cc2)N2CCCN=C2c2ccccc21
InChIInChI=1S/C30H32N2/c1-2-3-12-27-26-13-7-8-14-28(26)30-31-21-9-22-32(30)29(27)25-19-17-24(18-20-25)16-15-23-10-5-4-6-11-23/h4-8,10-11,13-14,17-20H,2-3,9,12,15-16,21-22H2,1H3
InChIKeyQJGIRZOTOMPOJF-UHFFFAOYSA-N
XLogP7.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline with MolForge

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Related Compounds

SDZ-62-434 free
CID 9801987
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5-(4-tert-Butyl-phenyl)-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 10065779
2-Methyl-5-phenyl-3-(2-phenylethyl)-1,5-dihydro-2,4-benzodiazepine
CID 10472445
6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
CID 10567444
[4-(7-benzyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane
CID 10669945
7-benzyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
CID 10695037
[4-(3,4-dihydro-2H-pyrimido[2,1-a]isoquinolin-6-yl)phenyl]-trimethylsilane
CID 10735359
6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
CID 11793166
7-butyl-6-(4-tert-butylphenyl)-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
CID 11793675
5-(4-(Piperidin-1-ylmethyl)phenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline hydrochloride
CID 45488194
2-[4-[3-[4-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)phenyl]phenyl]phenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;dihydrochloride
CID 90664993

Frequently Asked Questions

What is the IUPAC name of 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 10070778) is 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is CCCCC1=C(c2ccc(CCc3ccccc3)cc2)N2CCCN=C2c2ccccc21.
What is the InChIKey of 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is QJGIRZOTOMPOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2/c1-2-3-12-27-26-13-7-8-14-28(26)30-31-21-9-22-32(30)29(27)25-19-17-24(18-20-25)16-15-23-10-5-4-6-11-23/h4-8,10-11,13-14,17-20H,2-3,9,12,15-16,21-22H2,1H3.
What are the key properties of 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 420.60 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-6-[4-(2-phenylethyl)phenyl]-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 10070778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).